PE - A/Z - Ap - C3-Exo - SePh-Exo - No Solvent

Calculated as part of PhD thesis titled 'Mechanistic Insights into Organocatalysis', Imperial College London, 2013.该计算工作系2013年伦敦帝国理工学院题为《有机催化（Organocatalysis）的机制洞察》的博士学位论文的组成部分。